Journal of Physical Chemistry Letters

Papers
(The TQCC of Journal of Physical Chemistry Letters is 10. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-08-01 to 2026-08-01.)
ArticleCitations
Issue Publication Information274
Structural Bistability in RbI Monolayers on Ag(111)216
Physical–Chemical Approach to Designing Drugs with Multiple Targets199
Entropy-Driven Phase Transition in Nanonucleation via Reciprocal Relations189
In Silico Design of a Solution-Gated Graphene Transistor Sensor for the Efficient Detection of Guanine Quadruplexes161
The Energy Structure of Spin States in Reducing the Nonradiative Voltage Loss in Organic Solar Cells137
JPC Letters in the New Year124
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Issue Editorial Masthead113
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Polyacid-Modulated Carrier Dynamic Behavior at the Interface of 0D/2D Heterojunctions100
Neural Ordinary Differential Equations for Forecasting and Accelerating Photon Correlation Spectroscopy100
Vibrational Dynamics in Black Phosphorus Membranes Visualized by Ultrafast Electron Microscopy97
Dynamic Evolving Exothermicity Steers Ultrafast Formation of a Correlated Triplet Pair State92
Population Oscillations and Ubiquitous Coherences in Multilevel Quantum Systems Driven by Incoherent Radiation86
Symmetry-Breaking Charge Separation in a Chiral Bis(perylenediimide) Probed at Ensemble and Single-Molecule Levels84
Lead-Free (TEA) 2 Cu 2 I 4 Scintillators with U82
Coherent and Dynamic Small Polaron Delocalization in CuFeO 281
Polysaccharide Modified Cathodes for High-Capacity Rechargeable Nonaqueous Li–O2 Batteries81
Issue Editorial Masthead80
Metal Halide Perovskite Nanotubes for High-Performance Solar Cells with Ab Initio Analysis80
Density Functional Theory Screening of Dopants in NiO and Mobility Limits79
Realizing Enhanced Self-Powered Broadband Photodetection via Type III Band-Aligned WSe2/SnSe2 van der Waals Heterostructure with Asymmetric Contacts74
Reconfiguring Charge Spatial Distribution in One-Dimensional AuAg Alloy Nanoarrays73
Issue Editorial Masthead73
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Corner-Sharing PS4–BS4 Modes Facilitate Fast Ion Conduction in Lithium Thioborophosphate Iodide Glassy Solid Electrolytes72
High-Performance and Stability Electrochromic Devices with a Water Isotopologue71
Infrared Photothermal Heterodyne Imaging in Thermally Thick Medium for Thermo-optic Property Characterizations70
Exceptionally Enhanced Thermal Conductivity of Aluminum Driven by Extreme Pressures: A First-Principles Study69
Chiroptical Activity in All-Inorganic Intrinsically Chiral Perovskite-like Nanocrystals Synthesized via Enantioselective Strategy69
Modulating the Energetics of C–H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal–Organic Frameworks69
Revealing Transition State Signatures in Collisional Vibrational Quenching Aided by Conical Intersections69
Is the Matrix Completion of Reduced Density Matrices Unique?68
Electrical Doping Regulation of Carrier Recombination Enhances the Perovskite Solar Cell Efficiency beyond 28%68
A Deep-Red Emission Phosphor Y2SrAl4SiO12:Ce3+, Cr3+ and Its Utilization in Polycrystalline Silicon Solar Cells66
Directional Self-Assembly of Programmable Atom-like Nanoparticles into Colloidal Molecules66
Transferable and Interpretable Prediction of Site-Specific Dehydrogenation Reaction Rate Constants with NMR Spectra66
A Rational Way to Control the Triplet State Wave Function Confinement of Organic Chromophores: Effect of the Connection Sites and Spin Density Distribution-Guided Molecular Structure Design Principles66
Atomic Force Microscopy-Based Nanoscale Infrared Techniques for Catalysis66
Single-Molecule Fluorescence Spectroscopy of 4-Cyanotryptophan and Its Application in Photoinduced Electron Transfer Fluorescence Correlation Spectroscopy65
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine64
Femtosecond Real-Time Observation of Tunneling Autodetachment from Dipole-Bound States Reveals Structural Dynamics of Sodium Halide Dimers63
Trifunctional Trichloroacetic Acid Incorporated Mixed-Halide Perovskites for Spectrally Stable Blue Light-Emitting Diodes61
Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs60
Simultaneous Photoluminescence and Photothermal Investigation of Individual CH3NH3PbBr3 Microcrystals60
High-Resolution NMR of the Hydrogenation Reaction with Parahydrogen in an Inhomogeneous Magnetic Field59
Dynamic Nuclear Polarization Using Electron Spin Cluster58
Enhanced Infrared Second-Harmonic Generation and Shift Current in As/SnS 2 van der Waals Heterostructure via Symmetry Engineering57
Multilevel Optical Memory with High Responsivity Based on Scalable Graphene/2D Perovskite Heterostructures57
Two-Dimensional Ultrahigh Unconventional Piezoelectricity Driven by Charge Screening56
Emergent Magnetism as a Cooperative Effect of Interactions and Reservoir56
Ultraviolet Organic Laser from Rhombus Microcrystal: Benefits of Single-Molecule Emission from Twisted Structure56
Experimental Observation of a Peculiar Effect in Saturated Electron Paramagnetic Resonance Spectra Undergoing Spin Exchange. Magnetic Polariton?56
Unveiling the Racemization in Ferroelectrics with Coupled Ferroelectricity and Optical Activity55
A Data-Driven Search of Two-Dimensional Covalent Organic Frameworks for Visible-Light-Driven Overall Water Splitting55
Calprotectin’s Protein Structure Shields Ni–N(His) Bonds from Competing Agents54
Metal-Core-Specific Screening with Machine Learning: Accelerating the Discovery of Metal Oxide Clusters for Enhanced EUV Lithography Resolution54
Correction to “Ultrafast Transversal CISS Effect Observed in a Chiral Photoswitching Molecule”53
Steric Control of Copper(II) Coordination by Carnosine: Role of the β-Alanyl Methylene Spacer53
An Expanded Markov State Model–Transition Path Theory Framework for Ion Conduction Reactive Pathways through Membrane Channels53
Temperature-dependent trapping and polaron annihilation on ultrafast time scales in metal-halide perovskites53
Electrical Control of the Valley–Layer Hall Effect in Ferromagnetic Bilayer Lattices53
Halide Mixing Determines the Organic Structure in 2D Layered Perovskites53
Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material53
Best Practice of Identifying Chemical Constituents and Evolution of Sn-Containing Perovskites by Photoelectron Spectroscopy52
Mechanism of Interaction of Water above the Methylammonium Lead Iodide Perovskite Nanocluster: Size Effect and Water-Induced Defective States52
Visual Monitoring of Biomolecular Self-Assembly Dynamics and Imaging of Protein Aggregates by Distinct Emission of a Unique Hydrophobic Carbon Dot51
Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter51
Structural Insights into SARS-CoV-2 Nonstructural Protein 1 Interaction with Human Cyclophilin and FKBP1 to Regulate Interferon Production51
Temperature-Dependent Spin-Driven Dimerization Determines the Ultrafast Dynamics of a Copper(II)-Bound Tripyrrindione Radical51
Prediction of Metal–Organic Frameworks with Phase Transition via Machine Learning50
Pulse Dipolar Electron Paramagnetic Resonance Spectroscopy Reveals Buffer-Modulated Cooperativity of Metal-Templated Protein Dimerization50
The Nanometer-Scale Proximity of Bilayers Facilitates Intermembrane Lipid Transfer50
Diffusion Analyses along Mean and Gaussian-Curved Membranes with CurD50
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor50
Artificial Tactile Receptor System for Sensitive Pressure–Neural Spike Conversion50
Probing Through-Bond and Through-Space Interactions in Singlet Fission-Based Pentacene Dimers50
Ultrafast Solution-Phase Photochemistry Revealed by Multioctave Continuum Probe49
An H2S-Regulated Artificial Nanochannel Fabricated by a Supramolecular Coordination Strategy49
Tunable Circularly Polarized Afterglow from Cholesteric Liquid Crystalline Polymer Networks48
Molecular-Enhanced Raman Spectroscopy Driven by Phosphoester Electron-Transfer Bridge48
Nanoscale Hydrophobicity and Electrochemical Mapping Provides Insights into Facet Dependent Silver Nanoparticle Dissolution48
Enabling Advanced Bioinspired Computing and Hardware Security in Sb 2 (S,Se) 3 Memristors via Tita48
The Cooperativity of Atomic Fluctuations in Highly Supercooled Glass-Forming Metallic Melts48
Water-Mediated Electronic Modulation in Boron–Nitrogen Multi-resonance Thermally Activated Delayed Fluorescence Emitters48
Three-Dimensional Photonic Crystals Based on Porous Anodic Aluminum Oxide48
Synthesis and Structural Characterization of Branched Bimetallic AuPd Nanoparticles with a Highly Tunable Optical Response47
Aromatic Heterocyclic Organic Spacer Cation-Assisted Growth of Large-Grain-Size 2DRP Perovskite Film for Enhanced Solar Cell Performance47
Adsorption of Fluorinated Ether Electrolyte Solvent Molecules on Boron Nitride Nanosheets Studied by Solid-State NMR and Computational Methods47
Reply to “Comment on ‘Dependence of the Fluorescent Lifetime τ on the Concentration at High Dilution’”: Extended Interpretation47
Theory for Entangled-Photons Stimulated Raman Scattering versus Nonlinear Absorption for Polyatomic Molecules47
Positional Isomerism of Aromatic Heterocyclic Spacer Cations in Two-Dimensional Dion–Jacobson Hybrid Perovskites46
Hydrogen-Bonded Structures of Water Molecules in Hydroxy-Functionalized Nanochannels of Columnar Liquid Crystalline Nanostructured Membranes Studied by Soft X-ray Emission Spectroscopy46
Expanding the Absorption of Double Perovskite Cs2AgBiBr6 to NIR Region46
Solvent Effect on Bond Heterolytic Energy of Nickel Phenolate Complexes in Acetonitrile and Dimethyl Sulfoxide46
A Linear Response GOSTSHYP/COSMO Framework for Excited States in High Pressure Environments45
MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility45
Balancing Disparate Crystallization Kinetics in Sn–Pb Perovskites Using a Sulfaguanidine Additive for High-Performance Solar Cells45
Impact of Water Vapor and Oxygen Atmosphere on Carrier Dynamics of CH 3 NH 3 PbI 45
Tunable Ferroelectricity, Valley Polarization, Layer Polarization, and Magnetism Via Stacking in 2D van der Waals Bilayers45
Probing Chemical Equilibrium in Frozen Sodium Phosphate Buffer Solution by 31P Solid-State NMR44
Insights into A-Site Ion Engineering for Boosting Luminescence Efficiency in Lead-Free Perovskites44
Cavity-Enhanced Raman Spectroscopy Revealed Competitive Hydrogen-Bond Restructuring in Ethanol–Water Solutions44
Composition Dependent Strain Engineering of Lead-Free Halide Double Perovskite: Computational Insights44
Cavity Lasing of Thioflavin T in the Condensed Phase for Discrimination between Surface Interaction and β-Sheet Groove Binding in Alzheimer-Linked Peptides43
Synthesis of Size-Tunable Indium Nitride Nanocrystals43
Nonempirical Adiabatic Connection Correlation Functional from Hartree–Fock Orbitals43
Resolving the Valence of Iron Oxides by Resonant Photoemission Spectroscopy43
Experimental and Theoretical Heterodyne-Detected Sum Frequency Generation Spectroscopy of Isotopically Pure and Diluted Water Surfaces43
Issue Publication Information43
Second Harmonic Generation and Bulk Photovoltaic Effect in Boron Nitride Nanotubes: A Systematic Ab Initio Investigation43
Theoretical Perspective on the Design of Surface Frustrated Lewis Pairs for Small-Molecule Activation43
White Light Excited Two-Dimensional Fluorescence Excitation Spectroscopy: Picosecond Time-Resolved Excitation Emission Matrix42
Protonation-Enhanced Energy Transfer in Xanthorhodopsin Kin4B842
Unraveling the Primary Photochemistry of Pyruvic Acid: Direct Observation of Three Competing Channels42
Aromatic Bidentate Ligand Passivation for High-Performance PbS Quantum Dot Infrared Photodetectors42
Lithium-Ion Solvation Structure in Organic Carbonate Electrolytes at Low Temperatures42
Coupling of N2 and O2 in the Gas Phase to Synthesize Nitric Oxide at Room Temperature: A Zeldovich-Like Strategy42
Essential vs Removable Bath Anharmonicity: Path Integral Results with Model Electronic-Vibrational Baths42
Orientational Behavior and Vibrational Response of Glycine at Aqueous Interfaces42
Charge-Compensation-Driven Failure Mechanism of Ni Redox in Fe-Rich Ni/Fe/Mn-Based O3-Type Layered Oxide Sodium-Ion Cathodes41
The Effects of Electric Fields on Protein Phase Behavior and Protein Crystallization Kinetics41
Predicting Li-Ion Migration Energy Barriers in Battery Cathode Materials via Convolutional Neural Network Model Based on Descriptors Divide-and-Conquer Strategy41
Growth of Clathrate Hydrates in Nanoscale Ice Films Observed Using Electron Diffraction and Infrared Spectroscopy41
Green and Selective Oxidation of Benzyl Alcohol to Benzaldehyde over Transition Metal LDH Nanosheets: Combining Experiments and DFT Calculations41
Tailoring p-Type Behavior in ZnO Quantum Dots through Enhanced Sol–Gel Synthesis: Mechanistic Insights into Zinc Vacancies41
Heat Transfer Enhancement in Tree-Structured Polymer Linked Gold Nanoparticle Networks41
Color-Tunable Circularly Polarized Room-Temperature Phosphorescence by Intermolecular Phosphorescence Resonance Energy Transfer in a Chiral Co-assembled Liquid Crystal Polymer Network41
Efficient Electron Hopping Transport through Azurin-Based Junctions41
Hypo-electronegativity Atoms Induce Bader Charge Enrichment on the Pt Surface to Promote Ampere-Level Electrocatalytic Ammonia Oxidation40
Modulation of Biomolecular Liquid–Liquid Phase Separation by Preferential Hydration and Interaction of Small Osmolytes with Proteins40
The Selective Function of Quantum Biological Electron Transfer between DNA Bases and Metal Ions in DNA Replication40
Unraveling Ion Migration Mechanisms under Operating Conditions in Perovskite Solar Cells by Variable-Load Transient Photoelectric Technique40
[4]Triangulenes Modified by Three Oxygen-Boron-Oxygen (OBO) Units: Synthesis, Characterizations, and Anti-Kasha Emissions39
Pinning Excited State Self-Trapping with All-Benzene Trefoil Knot39
Adiabatic Connection Correlation Functionals in Metallic Solids from Hartree–Fock Gaussian Basis Set Ground State39
Dual-Defect Synergic Cr x Ti y 39
Dynamics of Singlet Fission in the TIPS-Pn Cluster: Endothermic or Exothermic?38
Reactivity of Nickel Cations Liganded by Acetylacetone and Benzoylacetone with N2: Organic Ligand Effects38
Aromatic Amino Acid-Dependent Surface Assembly of Amphiphilic Peptides for One-Step Graphite Exfoliation and Graphene Functionalization38
Revealing a Nonlinear Photocurrent in the Graphene/MoS2 Heterostructure via Terahertz Emission Spectroscopy38
Accurate Determination of the Photosensitizer Stern–Volmer Constant by the Oxygen-Dependent Consumption of 1,3-Diphenylisobenzofuran38
Structure–Activity Relationship of Hemicyanine Molecules: Mitochondrion-Targeting Hemicyanine Fluorescent Molecular Probes for HSO3 Recognition and Near-Infrared Image-Guided Ph38
A Theoretical Understanding of both Activity and Stability Promotion of NiFe-Based OER Catalysts via 3d-2p-4f Orbital Hybridization38
Engineered Interfacial Electron Barriers for Superior High-Temperature Energy Storage in All-Polymer Dielectrics38
Electric Double Layer and Interface Chemistry Regulated by Silicon Trifluoromethanesulfonate for Magnesium Electrolyte at High Current Density of 20 mA cm –238
CuSbS2-Based Near-Infrared Optoelectronic Synaptic Memristor: Toward Biomimetic Applications with Superior Synaptic Plasticity37
Synaptic Properties of an Interfacial Memristor Based on a Ga2O3/Nb:SrTiO3 Heterojunction37
Charge Recombination Dynamics in a Metal Halide Perovskite Simulated by Nonadiabatic Molecular Dynamics Combined with Machine Learning37
Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water37
Plasmon–Exciton Interaction at the Nanoscale: Silver Is More “Precious” than Gold!37
Convective Instability Driven by Diffusiophoresis of Colloids in Binary Liquid Mixtures37
Tuning Emission Energy by Atomic Substitution in Cr 3+ -Doped K 2 ABF 637
Tracking the Facet Transformation of CeO2 by 17O Solid-State Nuclear Magnetic Resonance37
Chiral-Induced Spin Selectivity and Non-equilibrium Spin Accumulation in Molecules and Interfaces: A First-Principles Study37
Unraveling the Kinetic Role of Doping in the Oxygen Evolution Reaction on Ce–Mn 3 O 4 Electrocatal36
From Exciton to Tetraexciton: Final-State Doublets and 1P Addition Energies in a Weakly Confined Perovskite Quantum Dot36
Negative Differential Resistance in Spin-Crossover Molecular Devices36
Extreme Ultraviolet Reflection Spectroscopy of Lanthanides and Actinides Using a High Harmonic Generation Light Source36
Wetting of a Hydrophobic Surface: Far-IR Action Spectroscopy and Dynamics of Microhydrated Naphthalene36
Coupled Dynamic Characteristics of Mobile Ions in Halide Perovskites36
Enhancing Spectral Resolution for Detecting Chirality-Induced Spin Selectivity in DNA Hairpins Using Photogenerated Radical Pairs36
Dimers of Plasmonic Nanocubes to Reach Single-Molecule Strong Coupling with High Emission Yields36
Cross-Talk of Cation−π Interactions with Electrostatic and Aromatic Interactions: A Salt-Dependent Trade-off in Biomolecular Condensates36
Sulfur-Coordinated Transition Metal Atom in Graphene for Electrocatalytic Nitrogen Reduction with an Electronic Descriptor36
Spin-Charge Conversion in Chiral Polymers with Hopping Conduction36
NiO x /SAM-Mediated Interface Engineering for High-Performance PEA 236
Nucleosome Breathing Facilitates the Search for Hidden DNA Sites by Pioneer Transcription Factors36
Optimizing Formation Energy Barrier of NiCo-LDH Cocatalyst to Enhance Photoelectrochemical Benzyl Alcohol Oxidation36
Wide-Bandgap CsPbIBr2 Perovskite Indoor Photovoltaics Enabled by Dynamic Hot-Air Processing and FAI Interlayer Engineering36
Ultralow-Barrier CO Oxidation on Bi2O2S-Supported Single-Atom Catalysts: Mechanistic Insights and Electronic Descriptors35
AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design35
Coupled Spin-Valley, Rashba Effect, and Hidden Spin Polarization in WSi2N4 Family35
Ferroelectric, Switchable Dielectric and Nonlinear Optical Properties in Inorganic–Organic Lead-Free 1D Hybrids Based on Bi(III) and Azetidine: (C3NH8)2[BiCl535
Unravelling High-Load Superlubricity of Ionic Liquid Analogues by In Situ Raman: Incomplete Hydration Induced by Competitive Exchange of External Water with Crystalline Water35
Low Surface Potential with Glycoconjugates Determines Insect Cell Adhesion at Room Temperature35
Toward the Golden Age of Materials Informatics: Perspective and Opportunities35
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials35
Different Charge Transport Mechanisms in Ti3C2Tx MXene Monoflakes and Multiflakes35
Sterically Suppressed Phase Segregation in 3D Hollow Mixed-Halide Wide Band Gap Perovskites35
Effects of Ether Bonds on Liquid–Liquid Transitions in Quaternary Ammonium and Phosphonium Ionic Liquids under High Pressure34
Valence-Differentiated Co-Doping in RuO 2 for Enhanced Chlorine Evolution Activity and Durability34
Hybrid ML/MM Simulations for Computational Enzymology: Recent Advances and Challenges34
Characterizing the Role of Peierls Vibrations in Singlet Fission with the Adaptive Hierarchy of Pure States34
Anomalous Transport of Small Polarons Arises from Transient Lattice Relaxation or Immovable Boundaries34
Three-Dimensional Fully Conjugated Covalent Organic Frameworks for Efficient Photocatalytic Water Splitting34
Inverse Design of Next-Generation Superconductors Using Data-Driven Deep Generative Models34
Dissipation Pathways in a Photosynthetic Complex34
Achieving Net-Zero Emissions with Solid Oxide Electrolysis Cells: The Power-to-X Approach34
Diffusion of NiH on Ni(111) and of Ni with Adsorbed H on Ni(111) in the Context of Ni Coarsening in Solid Oxide Cells34
To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water34
Impact of Aspect Ratio on Charge Carrier Dynamics and Efficiency Enhancement in CdSe/CdS Dot-in-Rod Nanostructures for Photocatalytic Hydrogen Evolution34
Ensemble Ground State of a Many-Electron System with Fractional Electron Number and Spin: Piecewise-Linearity and Flat-Plane Condition Generalized34
Bottom-Up Fabrication and Bandgap Determination of N = 8 Armchair Graphene Nanoribbons34
Machine Learning Accelerates Discovery of High-Performance Corrole Photosensitizers for Optical Imaging Diagnosis and Photodynamic Therapeutics of Nasopharyngeal Carcinoma34
Static Disorder in Lead Halide Perovskites34
Dissociative N 2 Activation on Dual-Atom Catalysts Driven by Symmetric d -Electron Configuration for U34
Automated Graph Neural Networks Accelerate the Screening of Optoelectronic Properties of Metal–Organic Frameworks34
Understanding the Impact of SAM Fermi Levels on High Efficiency p-i-n Perovskite Solar Cells33
Mid-infrared Laser Spectroscopy of Jet-Cooled Formic Acid Trimer: Mode-Dependent Line Broadening in the C–O Stretching Region33
Spatiotemporal Control of Polymorphic Phase Transition of Glycine Crystals by Three-Dimensional Femtosecond Laser Ablation Processing33
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Stereochemically Active Lone Pair Leads to Birefringence in the Vacancy Ordered Cs3Sb2Cl9 Perovskite Single Crystals33
Intrinsic Defect Tolerance in Inorganic Tin–Lead Perovskites33
Issue Editorial Masthead33
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High-Throughput Computational Screening of Two-Dimensional Semiconductors33
Enhancing CO2 Oversaturation in the Confined Water Enables Superior Gas Selectivity of 2D Membranes33
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Electronic Tuning of Photoexcited Dynamics in Heteroleptic Cu(I) Complex Photosensitizers33
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A New 3D Carbon Allotrope Composed of Penta-graphene Nanotubes with Low Lattice Thermal Conductivity32
Kinetic Mechanism for Fidelity of CRISPR-Cas9 Variants32
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Diameter-Dependent Competitive Adsorption of Sodium Dodecyl Sulfate and Single-Stranded DNA on Carbon Nanotubes32
Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics32
Issue Editorial Masthead32
Relatively Bright Intraband 5 μm Photoluminescence from HgSe/CdS Quantum Dot Films after Lead Halide Treatment32
X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates32
Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine32
Equation-of-Motion Block-Correlated Coupled Cluster Theory with up to Four-Block Correlation for Excited Electronic States of Strongly Correlated Systems31
Quantitative Evaluation of the Carrier Separation Performance of Heterojunction Photocatalysts: The Case of g-C3N4/SrTiO331
MagGen: A Graph-Aided Deep Generative Model for Inverse Design of Permanent Magnets31
Temperature Dependence of Excitonic Auger Recombination in Excitonic-Complex-Free Monolayer WS2 by Considering Auger Broadening and Generation Efficiency31
Bond-Selective Imaging via Vibrational Relaxation Encoded Fluorescence31
Crystal Phase-Dependent Ga-H Chemistry and H 2 Roles in Ga 2 O 3 31
Modulating Quantum Interference in Coronene-Based Molecular Junctions via Isoelectronic B–N Substitution at Selective Positions and Patterns31
Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus31
Ambient Tunneling Microscopy of Surface Annealing and Ligand Exchange Reactions on Metal–Organic Chalcogenolates31
Release-Independent Transcription from Covalently Cross-Linked Hierarchically Folded DNA Condensates31
Modeling Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential with First-Principles Accuracy31
Nanoparticle Superlattices Driven by Linker-Mediated Covalent Bonding Interaction31
In Situ Observation of Electron-Beam-Induced NaH Decomposition in Graphene Nanoreactors by Transmission Electron Microscopy31
Membrane Constriction by Dynamin through GTP-Driven Conformational Changes from Coarse-Grained Molecular Dynamics Simulations31
Fate of the Triplet State of Tryptophan Isolated in the Gas Phase31
Angular Momentum Fine Structure in InP/ZnSe Quantum Dots31
Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory31
π–π Stacking Induces Fast Zinc Ion Flux for High Power Zinc Ion Devices31
Correlating Viscosity Trends and Ultrafast Structural Dynamics in TMSO–Water and SFL–Water Binary Mixtures30
Machine-Learning-Assisted Discovery of High-Efficient Oxygen Evolution Electrocatalysts30
Formation of Epitaxial PdO(100) During the Oxidation of Pd(100)30
Composite Structural Descriptors Reveal Microscopic Structural Heterogeneity in Liquid Water30
How Strain-Release Determines Chemoselectivity: A Mechanistic Study of Rhodium-Catalyzed Bicyclo[1.1.0]butane Activation30
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